CAS RN: 142557-76-4
1-(4′-TRIFLUOROMETHYL-BIPHENYL-4-YL)-ETHANONE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS142557-76-4
- Purity/Analytical Methods: >99.0%
142557-76-4 / 1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanone
Basic Information
CAS
142557-76-4
Multi CAS
No
Molecular Formula
C15H11F3O
Molecular Weight
264.240000
Exact Mass
264.076199
SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H11F3O/c1-10(19)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(16,17)18/h2-9H,1H3
InChIKey
KUXRGLGGGFFFGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
66.88
TPSA
17.07
LogP / Solubility
WLOGP
4.58
MLOGP
4.03
XLogP3
4.1
Consensus LogP
4.24
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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